Mrv0541 02231220472D 93 98 0 0 1 0 999 V2000 15.7272 -5.9186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7272 -6.7433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4420 -7.1556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1568 -6.7433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1568 -5.9172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4420 -5.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8703 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5836 -5.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8703 -7.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -5.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -4.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2991 -4.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7272 -4.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5829 -4.6815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2991 -3.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5829 -5.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8696 -4.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7272 -3.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4407 -4.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0125 -3.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0139 -7.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4420 -7.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7286 -8.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0153 -7.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3005 -8.3927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3005 -9.2175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0153 -9.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7300 -9.2175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4434 -9.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0153 -10.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5871 -9.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5871 -7.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8724 -8.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5871 -10.4559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8738 -10.8670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8738 -11.6930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5884 -12.1054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3032 -11.6930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3032 -10.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0167 -12.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7314 -11.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5884 -12.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 -10.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 -12.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4469 -11.6930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4469 -10.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7308 -10.4559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0160 -10.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0160 -11.6957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7308 -12.1082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7308 -9.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -9.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7308 -12.9315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 -12.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 -10.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5878 -10.8711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8745 -10.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1597 -10.8711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1597 -11.6971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8745 -12.1095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5892 -11.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8745 -9.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 -10.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 -12.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8745 -12.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -13.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 -9.6353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7268 -8.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -8.2292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3838 -8.3735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1020 -9.1474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6326 -9.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -8.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 -7.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -7.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -9.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0092 -10.0669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7591 -8.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -10.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -10.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -10.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8683 -5.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8716 -9.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1582 -9.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1582 -8.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3026 -12.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -13.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -14.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -8.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 -8.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -7.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -7.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -7.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 4 9 1 6 0 0 0 1 10 1 6 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 6 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 18 20 1 0 0 0 0 2 21 1 1 0 0 0 3 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 6 0 0 0 27 30 1 1 0 0 0 26 31 1 6 0 0 0 25 32 1 1 0 0 0 32 33 1 0 0 0 0 34 31 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 6 0 0 0 40 41 1 0 0 0 0 37 42 1 6 0 0 0 35 43 1 1 0 0 0 36 44 1 6 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 47 51 1 1 0 0 0 51 52 1 0 0 0 0 50 53 1 6 0 0 0 49 54 1 1 0 0 0 48 55 1 6 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 1 0 0 0 58 63 1 6 0 0 0 59 64 1 6 0 0 0 60 65 1 6 0 0 0 65 66 1 0 0 0 0 63 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 67 72 1 0 0 0 0 67 73 1 6 0 0 0 69 74 1 1 0 0 0 70 75 1 6 0 0 0 71 76 1 1 0 0 0 76 77 1 0 0 0 0 76 78 1 1 0 0 0 77 79 1 0 0 0 0 77 80 1 6 0 0 0 79 81 1 0 0 0 0 16 82 2 0 0 0 0 29 84 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 53 87 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 73 89 2 0 0 0 0 73 90 1 0 0 0 0 75 92 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 M END > CHEM036187 > chemdb > CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)OC1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O > InChI=1S/C51H85N3O39/c1-13(63)52-25-16(66)4-51(50(80)81,92-41(25)29(71)18(68)6-56)93-44-32(74)22(10-60)84-49(37(44)79)89-40-24(12-62)86-46(27(34(40)76)54-15(3)65)91-43-31(73)21(9-59)83-48(36(43)78)88-39-23(11-61)85-45(26(33(39)75)53-14(2)64)90-42-30(72)20(8-58)82-47(35(42)77)87-38(19(69)7-57)28(70)17(67)5-55/h5,16-49,56-62,66-79H,4,6-12H2,1-3H3,(H,52,63)(H,53,64)(H,54,65)(H,80,81)/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45?,46-,47-,48-,49-,51-/m0/s1 > WUGAMWNNHSAGPE-ZDXMHWJZSA-N > C51H85N3O39 > 1364.2173 > 1363.476019993 > 39 > 130.94849123262665 > 0 > 25 > 0 > 0 > (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.45 > -15.400843125333331 > -1.15 > 1 > 6 > -1 > 11.30976455057638 > 2.8378647815923133 > -3.8894382594559263 > 677.2600000000004 > 281.8860000000001 > 29 > 0 > 9.65e+01 g/l > (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-beta-D-Gal-(1->4)-D-Glu > 118023-86-2 $$$$